Crystal structure of ethyl ( E )-2-cyano-3-(thio-phen-2-yl)acrylate: two conformers forming a discrete disorder

In the title compound, C H NO S, all the non-H atoms, except for the ethyl fragment, lie nearly in the same plane. Despite the mol-ecular planarity, the ethyl fragment presents more than one conformation, giving rise to a discrete disorder, which was modelled with two different crystallographic site...

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Bibliographic Details
Published in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2017-09, Vol.73 (Pt 9), p.1287-1289
Main Authors: Castro Agudelo, Brian, Cárdenas, Juan C, Macías, Mario A, Ochoa-Puentes, Cristian, Sierra, Cesar A
Format: Article
Language:English
Subjects:
crystal structure
molecular disorder
Research Communications
thiophene-based cyanoacrylate derivatives
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Summary:In the title compound, C H NO S, all the non-H atoms, except for the ethyl fragment, lie nearly in the same plane. Despite the mol-ecular planarity, the ethyl fragment presents more than one conformation, giving rise to a discrete disorder, which was modelled with two different crystallographic sites for the eth-oxy O and eth-oxy α-C atoms, with occupancy values of 0.5. In the crystal, the three-dimensional array is mainly directed by C-H⋯(O,N) inter-actions, giving rise to inversion dimers with (10) and (14) motifs and infinite chains running along the [100] direction.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989017010799